GENERAL INFO

Title: 000159008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 F 1 N 3 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1853.05779644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0747 -4.5732 -1.6749 7.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0412 -147.6682 -157.1919 -1.5014 -0.9089 8.6605

JOB |

Energies

Energy Value Units
SCF Done: -1853.05774881 Eh
Zero-point correction 0.303768 Eh
Thermal correction to Energy 0.326155 Eh
Thermal correction to Enthalpy 0.327099 Eh
Thermal correction to Gibbs Free Energy 0.250589 Eh
Sum of electronic and zero-point Energies -1852.753981 Eh
Sum of electronic and thermal Energies -1852.731593 Eh
Sum of electronic and thermal Enthalpies -1852.730649 Eh
Sum of electronic and thermal Free Energies -1852.807159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3752 4.1365 1.8644 7.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0622 -148.8462 -155.0450 2.3476 -0.4171 10.2765

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